(2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C30H40N6O3 — CID 162506574

IUPAC(2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccncc3nc2OC)[nH]1
InChIInChI=1S/C30H40N6O3/c1-4-21(37)8-6-5-7-9-24(34-28(38)23-17-30(23)11-14-36(2)15-12-30)27-32-19-26(33-27)22-16-20-10-13-31-18-25(20)35-29(22)39-3/h10,13,16,18-19,23-24H,4-9,11-12,14-15,17H2,1-3H3,(H,32,33)(H,34,38)/t23-,24+/m1/s1
InChIKeyMQRZDKMXNGUVAV-RPWUZVMVSA-N
MW532.69 g/mol
LogP4.85
Rot. Bonds12

About (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506574) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506574
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name(2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccncc3nc2OC)[nH]1
InChIInChI=1S/C30H40N6O3/c1-4-21(37)8-6-5-7-9-24(34-28(38)23-17-30(23)11-14-36(2)15-12-30)27-32-19-26(33-27)22-16-20-10-13-31-18-25(20)35-29(22)39-3/h10,13,16,18-19,23-24H,4-9,11-12,14-15,17H2,1-3H3,(H,32,33)(H,34,38)/t23-,24+/m1/s1
InChIKeyMQRZDKMXNGUVAV-RPWUZVMVSA-N
XLogP4.85
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506574) is (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccncc3nc2OC)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is MQRZDKMXNGUVAV-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-4-21(37)8-6-5-7-9-24(34-28(38)23-17-30(23)11-14-36(2)15-12-30)27-32-19-26(33-27)22-16-20-10-13-31-18-25(20)35-29(22)39-3/h10,13,16,18-19,23-24H,4-9,11-12,14-15,17H2,1-3H3,(H,32,33)(H,34,38)/t23-,24+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).